N-[3-[(dimethylamino)methyl]phenyl]sulfonyl-2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetamide

C26H30FN3O4S — CID 155464142

IUPACN-[3-[(dimethylamino)methyl]phenyl]sulfonyl-2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetamide
SMILESCOc1cc(-c2cc(F)cc(C(C)C)c2CC(=O)NS(=O)(=O)c2cccc(CN(C)C)c2)ccn1
InChIInChI=1S/C26H30FN3O4S/c1-17(2)22-13-20(27)14-23(19-9-10-28-26(12-19)34-5)24(22)15-25(31)29-35(32,33)21-8-6-7-18(11-21)16-30(3)4/h6-14,17H,15-16H2,1-5H3,(H,29,31)
InChIKeyUTAXZTLKSDUZBT-UHFFFAOYSA-N
MW499.61 g/mol
LogP4.13
Rot. Bonds9

About N-[3-[(dimethylamino)methyl]phenyl]sulfonyl-2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetamide

N-[3-[(dimethylamino)methyl]phenyl]sulfonyl-2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetamide (PubChem CID 155464142) has the molecular formula C26H30FN3O4S and a molecular weight of 499.61 g/mol. Its IUPAC name is N-[3-[(dimethylamino)methyl]phenyl]sulfonyl-2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetamide.

Molecular Properties

Compound NameN-[3-[(dimethylamino)methyl]phenyl]sulfonyl-2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetamide
PubChem CID155464142
Molecular FormulaC26H30FN3O4S
Molecular Weight499.61 g/mol
Exact Mass499.19
IUPAC NameN-[3-[(dimethylamino)methyl]phenyl]sulfonyl-2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetamide
SMILESCOc1cc(-c2cc(F)cc(C(C)C)c2CC(=O)NS(=O)(=O)c2cccc(CN(C)C)c2)ccn1
InChIInChI=1S/C26H30FN3O4S/c1-17(2)22-13-20(27)14-23(19-9-10-28-26(12-19)34-5)24(22)15-25(31)29-35(32,33)21-8-6-7-18(11-21)16-30(3)4/h6-14,17H,15-16H2,1-5H3,(H,29,31)
InChIKeyUTAXZTLKSDUZBT-UHFFFAOYSA-N
XLogP4.13
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.61
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(dimethylamino)methyl]phenyl]sulfonyl-2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetamide?
The IUPAC name of N-[3-[(dimethylamino)methyl]phenyl]sulfonyl-2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetamide (CID 155464142) is N-[3-[(dimethylamino)methyl]phenyl]sulfonyl-2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetamide.
What is the SMILES notation for N-[3-[(dimethylamino)methyl]phenyl]sulfonyl-2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetamide?
The canonical SMILES for N-[3-[(dimethylamino)methyl]phenyl]sulfonyl-2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetamide is COc1cc(-c2cc(F)cc(C(C)C)c2CC(=O)NS(=O)(=O)c2cccc(CN(C)C)c2)ccn1.
What is the InChIKey of N-[3-[(dimethylamino)methyl]phenyl]sulfonyl-2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetamide?
The InChIKey is UTAXZTLKSDUZBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN3O4S/c1-17(2)22-13-20(27)14-23(19-9-10-28-26(12-19)34-5)24(22)15-25(31)29-35(32,33)21-8-6-7-18(11-21)16-30(3)4/h6-14,17H,15-16H2,1-5H3,(H,29,31).
What are the key properties of N-[3-[(dimethylamino)methyl]phenyl]sulfonyl-2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetamide?
N-[3-[(dimethylamino)methyl]phenyl]sulfonyl-2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetamide has a molecular weight of 499.61 g/mol, XLogP of 4.13, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(dimethylamino)methyl]phenyl]sulfonyl-2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetamide is sourced from PubChem (CID 155464142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).